[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone

C21H22N4O3S — CID 59468417

IUPAC[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCC(O)C4)s3)n2)c1
InChIInChI=1S/C21H22N4O3S/c1-13(26)14-3-2-4-15(11-14)23-21-22-9-7-17(24-21)18-5-6-19(29-18)20(28)25-10-8-16(27)12-25/h2-7,9,11,13,16,26-27H,8,10,12H2,1H3,(H,22,23,24)
InChIKeyBXMIHQXZURTCIN-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.21
Rot. Bonds5

About [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone

[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 59468417) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID59468417
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCC(O)C4)s3)n2)c1
InChIInChI=1S/C21H22N4O3S/c1-13(26)14-3-2-4-15(11-14)23-21-22-9-7-17(24-21)18-5-6-19(29-18)20(28)25-10-8-16(27)12-25/h2-7,9,11,13,16,26-27H,8,10,12H2,1H3,(H,22,23,24)
InChIKeyBXMIHQXZURTCIN-UHFFFAOYSA-N
XLogP3.21
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 59468417) is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCC(O)C4)s3)n2)c1.
What is the InChIKey of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is BXMIHQXZURTCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13(26)14-3-2-4-15(11-14)23-21-22-9-7-17(24-21)18-5-6-19(29-18)20(28)25-10-8-16(27)12-25/h2-7,9,11,13,16,26-27H,8,10,12H2,1H3,(H,22,23,24).
What are the key properties of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 410.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 59468417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).